Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153
β Scribed by Roberto Improta; Vincenzo Barone; Fabrizio Santoro
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 155 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0044-8249
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π SIMILAR VOLUMES
Ab initio crystal orbital calculations on three-dimensional crystals of tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ), diprotonated deoxycytidine-5'-monophosphate monohydrate (5'-dCMP\*2H\*l Water), disodium deoxyguanosine-5'-monophosphate tetrahydrate (5'-dGMP\*2Na\*4Water), disodium uridi
## Abstract A modified integral package for evaluation of twoβelectron integrals over Gaussian basis functions is described. Modifications are implemented in the MOLECULE program system and are especially suited for the study of large molecules and molecular complexes.